[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate

C13H16O6 — CID 174674643

IUPAC[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H16O6/c1-7-2-4-8(5-3-7)12(17)19-13-11(16)10(15)9(6-14)18-13/h2-5,9-11,13-16H,6H2,1H3/t9-,10-,11-,13-/m1/s1
InChIKeyQANKOSFCJHVFQD-PRULPYPASA-N
MW268.26 g/mol
LogP-0.41
Rot. Bonds3

About [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate

[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate (PubChem CID 174674643) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
PubChem CID174674643
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H16O6/c1-7-2-4-8(5-3-7)12(17)19-13-11(16)10(15)9(6-14)18-13/h2-5,9-11,13-16H,6H2,1H3/t9-,10-,11-,13-/m1/s1
InChIKeyQANKOSFCJHVFQD-PRULPYPASA-N
XLogP-0.41
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate
CID 141148026
(2S,3R,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol;(3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol;[(2S,3S,4R)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 160683027
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6-dimethylbenzoate
CID 165356002
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylbenzoyl)oxyoxane-2-carboxylic acid
CID 58973538
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 51432962
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 10426862
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate
CID 91564129

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate (CID 174674643) is [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate?
The InChIKey is QANKOSFCJHVFQD-PRULPYPASA-N. The full InChI is InChI=1S/C13H16O6/c1-7-2-4-8(5-3-7)12(17)19-13-11(16)10(15)9(6-14)18-13/h2-5,9-11,13-16H,6H2,1H3/t9-,10-,11-,13-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate?
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate has a molecular weight of 268.26 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 174674643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).